3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione

C26H23N3O4 — CID 110584978

IUPAC3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccccc3)C2=O)cc1C
InChIInChI=1S/C26H23N3O4/c1-17-8-11-21(16-18(17)2)27-24-23(20-9-12-22(13-10-20)29(32)33)25(30)28(26(24)31)15-14-19-6-4-3-5-7-19/h3-13,16,27H,14-15H2,1-2H3
InChIKeyHMWZQNMCRYOOLE-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.65
Rot. Bonds7

About 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione

3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110584978) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110584978
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccccc3)C2=O)cc1C
InChIInChI=1S/C26H23N3O4/c1-17-8-11-21(16-18(17)2)27-24-23(20-9-12-22(13-10-20)29(32)33)25(30)28(26(24)31)15-14-19-6-4-3-5-7-19/h3-13,16,27H,14-15H2,1-2H3
InChIKeyHMWZQNMCRYOOLE-UHFFFAOYSA-N
XLogP4.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584974
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(3,4-dimethylanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594524
3-anilino-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594191
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585982
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744
3-(3-methoxyanilino)-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594168
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110594936
3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585085
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110584978) is 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is Cc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccccc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is HMWZQNMCRYOOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-17-8-11-21(16-18(17)2)27-24-23(20-9-12-22(13-10-20)29(32)33)25(30)28(26(24)31)15-14-19-6-4-3-5-7-19/h3-13,16,27H,14-15H2,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 441.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).